1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine

C20H31N5 — CID 111773266

IUPAC1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCCCn1ccnc1C
InChIInChI=1S/C20H31N5/c1-3-21-20(24-14-9-12-19-10-5-4-6-11-19)23-13-7-8-16-25-17-15-22-18(25)2/h4-6,10-11,15,17H,3,7-9,12-14,16H2,1-2H3,(H2,21,23,24)
InChIKeyFLBOFWAICCYIBQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.16
Rot. Bonds10

About 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine

1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine (PubChem CID 111773266) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
PubChem CID111773266
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCCCn1ccnc1C
InChIInChI=1S/C20H31N5/c1-3-21-20(24-14-9-12-19-10-5-4-6-11-19)23-13-7-8-16-25-17-15-22-18(25)2/h4-6,10-11,15,17H,3,7-9,12-14,16H2,1-2H3,(H2,21,23,24)
InChIKeyFLBOFWAICCYIBQ-UHFFFAOYSA-N
XLogP3.16
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774676
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111773501
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111776393
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111464850

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine (CID 111773266) is 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine is CCN/C(=N\CCCc1ccccc1)NCCCCn1ccnc1C.
What is the InChIKey of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine?
The InChIKey is FLBOFWAICCYIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-3-21-20(24-14-9-12-19-10-5-4-6-11-19)23-13-7-8-16-25-17-15-22-18(25)2/h4-6,10-11,15,17H,3,7-9,12-14,16H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine?
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine has a molecular weight of 341.50 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111773266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).